Registration Dossier
Registration Dossier
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EC number: 217-793-6 | CAS number: 1955-46-0
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from computational model developed by USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- HYDROWIN Program (v2.00) from EPI Suite estimation database
- GLP compliance:
- not specified
- Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Estimation method (if used):
- HYDROWIN v2.00
- Positive controls:
- not specified
- Negative controls:
- not specified
- Transformation products:
- not specified
- Key result
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- 10.315 d
- Type:
- other: estimated data
- Remarks on result:
- other: Hydrolysis rate constant of test chemical was estimated to be 7.777 L/mol-sec
- Key result
- pH:
- 8
- Temp.:
- 25 °C
- DT50:
- 1.032 d
- Type:
- other: estimated data
- Remarks on result:
- other: Hydrolysis rate constant of test chemical was estimated to be 7.777 L/mol-sec
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The estimated half-life of test chemical was evaluated to be 10.315 days at pH 7.0 and 1.032 days at pH 8.0 (at 25ᵒC) respectively. Thus, based on half-life value (at pH 7.0), it indicates that the test chemical is not hydrolysable in water.
- Executive summary:
HYDROWIN v2.00 program of Estimation Programs Interface (2018) prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was evaluated to be 10.315 days at pH 7.0 and 1.032 days at pH 8.0 (at 25ᵒC) respectively. Thus, based on half-life value (at pH 7.0), it indicates that the test chemical is not hydrolysable in water.
Reference
HYDROWIN Program (v2.00) Results:
================================
SMILES : O=C(OC)c(cc(N(=O)(=O))cc1C(=O)O)c1
CHEM : 1,3-Benzenedicarboxylic acid, 5-nitro-, monomethyl ester
MOL FOR: C9 H7 N1 O6
MOL WT : 225.16
--------------------------- HYDROWIN v2.00 Results ---------------------------
ESTER: R1-C(=O)-O-R2 R1: -Phenyl [2 frags]
meta: -NO2
meta: -CO-OH
R2: -CH3
Kb hydrolysis at atom # 2: 7.777E+000 L/mol-sec
Total Kb for pH > 8 at 25 deg C : 7.777E+000 L/mol-sec
Kb Half-Life at pH 8: 1.032 days
Kb Half-Life at pH 7: 10.315 days
Description of key information
HYDROWIN v2.00 program of Estimation Programs Interface (2018) prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was evaluated to be 10.315 days at pH 7.0 and 1.032 days at pH 8.0 (at 25ᵒC) respectively. Thus, based on half-life value (at pH 7.0), it indicates that the test chemical is not hydrolysable in water.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 10.315 d
- at the temperature of:
- 25 °C
Additional information
HYDROWIN v2.00 program of Estimation Programs Interface (2018) prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was evaluated to be 10.315 days at pH 7.0 and 1.032 days at pH 8.0 (at 25ᵒC) respectively. Thus, based on half-life value (at pH 7.0), it indicates that the test chemical is not hydrolysable in water.
Hydrolysis endpoint can also be considered for waiver as per in accordance with column 2 of Annex VIII of the REACH regulation, testing for this endpoint is scientifically not necessary and does not need to be conducted since the test chemical is readily biodegradable in water.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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